3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C27H41ClN6O3 — CID 23494514

IUPAC3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C27H41ClN6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-25-24(34(36)37)26(31-21-30-25)32-33-27(35)22-17-16-18-23(28)20-22/h16-18,20-21H,2-15,19H2,1H3,(H,33,35)(H2,29,30,31,32)
InChIKeyHPKSRSVYIAKGEY-UHFFFAOYSA-N
MW533.12 g/mol
LogP7.69
Rot. Bonds20

About 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23494514) has the molecular formula C27H41ClN6O3 and a molecular weight of 533.12 g/mol. Its IUPAC name is 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23494514
Molecular FormulaC27H41ClN6O3
Molecular Weight533.12 g/mol
Exact Mass532.29
IUPAC Name3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C27H41ClN6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-25-24(34(36)37)26(31-21-30-25)32-33-27(35)22-17-16-18-23(28)20-22/h16-18,20-21H,2-15,19H2,1H3,(H,33,35)(H2,29,30,31,32)
InChIKeyHPKSRSVYIAKGEY-UHFFFAOYSA-N
XLogP7.69
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23494514) is 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide is CCCCCCCCCCCCCCCCNc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is HPKSRSVYIAKGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-25-24(34(36)37)26(31-21-30-25)32-33-27(35)22-17-16-18-23(28)20-22/h16-18,20-21H,2-15,19H2,1H3,(H,33,35)(H2,29,30,31,32).
What are the key properties of 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 533.12 g/mol, XLogP of 7.69, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23494514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).